5316113
  -OEChem-09062604182D

 41 42  0     1  0  0  0  0  0999 V2000
    5.1350   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 15  1  0  0  0  0
  9  3  1  1  0  0  0
  3 31  1  0  0  0  0
 10  4  1  6  0  0  0
  4 32  1  0  0  0  0
 11  5  1  6  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 23  1  0  0  0  0
  7 41  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  1  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAgIAAIiAAGCMgdNiKEMRqieCClwBEPuYfA4CwOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-[2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-[2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5-/t10-,12-,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GVRIYIMNJGULCZ-QLFWQTQQSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
326.10016753

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O8

> <PUBCHEM_MOLECULAR_WEIGHT>
326.30

> <PUBCHEM_SMILES>
C1=CC=C(C(=C1)/C=C\C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.10016753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  5
15  16  8
15  17  8
16  18  8
17  19  8
18  21  8
19  21  8
13  2  5
9  3  5
10  4  6
11  5  6

$$$$
